element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 13:11:48 -87.641139 2.2086 BFGS: 1 13:11:48 -87.847927 2.1230 BFGS: 2 13:11:48 -88.153799 2.0060 BFGS: 3 13:11:48 -88.442652 1.9000 BFGS: 4 13:11:48 -88.716867 1.8060 BFGS: 5 13:11:48 -88.976918 1.7099 BFGS: 6 13:11:48 -89.222895 1.6137 BFGS: 7 13:11:48 -89.454878 1.5181 BFGS: 8 13:11:48 -89.673011 1.4238 BFGS: 9 13:11:48 -89.877488 1.3310 BFGS: 10 13:11:48 -90.068536 1.2399 BFGS: 11 13:11:48 -90.246400 1.1504 BFGS: 12 13:11:48 -90.411332 1.0651 BFGS: 13 13:11:48 -90.563587 0.9820 BFGS: 14 13:11:48 -90.703416 0.9005 BFGS: 15 13:11:48 -90.831070 0.8205 BFGS: 16 13:11:48 -90.946793 0.7422 BFGS: 17 13:11:48 -91.050828 0.6653 BFGS: 18 13:11:48 -91.143414 0.5899 BFGS: 19 13:11:48 -91.224783 0.5160 BFGS: 20 13:11:48 -91.295166 0.4436 BFGS: 21 13:11:48 -91.354790 0.3726 BFGS: 22 13:11:48 -91.403879 0.3029 BFGS: 23 13:11:48 -91.442655 0.2347 BFGS: 24 13:11:48 -91.471336 0.1679 BFGS: 25 13:11:48 -91.490143 0.1024 BFGS: 26 13:11:48 -91.499302 0.0382 BFGS: 27 13:11:48 -91.500357 0.0189 BFGS: 28 13:11:48 -91.500379 0.0194 BFGS: 29 13:11:48 -91.500488 0.0192 BFGS: 30 13:11:48 -91.500506 0.0173 BFGS: 31 13:11:48 -91.500527 0.0146 BFGS: 32 13:11:48 -91.500560 0.0112 BFGS: 33 13:11:48 -91.500634 0.0107 BFGS: 34 13:11:48 -91.500733 0.0105 BFGS: 35 13:11:48 -91.500807 0.0063 BFGS: 36 13:11:48 -91.500828 0.0030 BFGS: 37 13:11:48 -91.500830 0.0016 BFGS: 38 13:11:48 -91.500830 0.0009 BFGS: 39 13:11:48 -91.500830 0.0003 BFGS: 40 13:11:48 -91.500830 0.0000 BFGS: 41 13:11:48 -91.500830 0.0000 BFGS: 42 13:11:48 -91.500830 0.0000 BFGS: 43 13:11:48 -91.500830 0.0000 BFGS: 44 13:11:48 -91.500830 0.0000 BFGS: 45 13:11:48 -91.500830 0.0000 BFGS: 46 13:11:48 -91.500830 0.0000 BFGS: 47 13:11:48 -91.500830 0.0000 BFGS: 48 13:11:48 -91.500830 0.0000 Minimization converged after 48 steps. Maximum force component: 7.2129194839121186e-09 eV/Angstrom Maximum stress component: 2.6297177090024377e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.30895180e-35 8.14463326e-35 4.68750000e-02] [1.70452540e-33 2.28049731e-33 5.46875000e-01] [4.99433049e-33 7.16727727e-33 9.53125000e-01] [0.00000000e+00 0.00000000e+00 4.53125000e-01] [3.33333333e-01 6.66666667e-01 7.81250000e-02] [6.66666667e-01 3.33333333e-01 5.78125000e-01] [6.66666667e-01 3.33333333e-01 9.21875000e-01] [3.33333333e-01 6.66666667e-01 4.21875000e-01] [3.33333333e-01 6.66666667e-01 1.71875000e-01] [6.66666667e-01 3.33333333e-01 6.71875000e-01] [6.66666667e-01 3.33333333e-01 8.28125000e-01] [3.33333333e-01 6.66666667e-01 3.28125000e-01] [3.33333333e-01 6.66666667e-01 7.96875000e-01] [6.66666667e-01 3.33333333e-01 2.96875000e-01] [6.66666667e-01 3.33333333e-01 2.03125000e-01] [3.33333333e-01 6.66666667e-01 7.03125000e-01]] cellpar = Cell([[2.7304757296076247, -1.5259620629337172e-19, 6.60828238983079e-19], [-1.3652378648038124, 2.3646613462570523, 1.3216564779663722e-18], [4.328741940873193e-18, 1.2496001624077803e-17, 17.835392780619774]]) forces = [[ 1.34701970e-28 3.88540196e-28 5.55002488e-10] [ 1.34051293e-28 3.88967681e-28 5.55002488e-10] [-1.35016090e-28 -3.88617920e-28 -5.55002488e-10] [-1.34612222e-28 -3.88695645e-28 -5.55002488e-10] [ 1.39372650e-27 4.02556995e-27 5.74542569e-09] [ 1.39480348e-27 4.02487043e-27 5.74542569e-09] [-1.39363675e-27 -4.02525905e-27 -5.74542569e-09] [-1.39426499e-27 -4.02572540e-27 -5.74542569e-09] [-1.75090449e-27 -5.05338958e-27 -7.21291948e-09] [-1.75052306e-27 -5.05342844e-27 -7.21291948e-09] [ 1.75056794e-27 5.05335071e-27 7.21291948e-09] [ 1.75052306e-27 5.05342844e-27 7.21291948e-09] [-8.70871018e-28 -2.51554257e-27 -3.58984897e-09] [-8.71723629e-28 -2.51484305e-27 -3.58984897e-09] [ 8.71005640e-28 2.51530940e-27 3.58984897e-09] [ 8.71678755e-28 2.51507623e-27 3.58984897e-09]] stress = [-9.95591741e-11 -9.95591741e-11 2.62971771e-10 -4.26179424e-25 -1.47632882e-25 7.17544934e-27] energy per atom = -5.718801885242267 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0